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Chemical ID: 3986923
Chemical ID:
3986923
Name [?]:
1-(4-chlorophenyl)-5-methyl-3-(4-pyridyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccc(cc2)Cl)c3ccncc3)C(=O)O
InChi [?]:
InChI=1/C16H12ClN3O2/c1-10-14(16(21)22)15(11-6-8-18-9-7-11)19-20(10)13-4-2-12(17)3-5-13/h2-9H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,9,11,8,12,15,19,16,18,2,14,10,7,3,4,20,13,17,5,6,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:22nCCCCNNCCCCCCClCCCNCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s4;s14;d15;s16;d17;d14s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.58013 |
Area: | 503.658 |
Solvation: | -3.01133 |
Coulombic: | -36.9325 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.738 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.16 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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